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2-(Allylthio)propanoic acid , CAS No.54680-83-0
AVAILABLE TO ORDER
Storage
Room temperature
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Why this grade
for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Storage & shipping
Room temperature Ships Check lot-specific COA for exact specifications.
Quality documents
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Literature proof
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Specifications
Storage
Room temperature
Names and Identifiers
| Canonical Smiles | CC(C(=O)O)SCC=C |
|---|---|
| IUPAC Name | 2-prop-2-enylsulfanylpropanoic acid |
| InChIKey | ZDJCWQSKOWVJHU-UHFFFAOYSA-N |
| INCHI | 1S/C6H10O2S/c1-3-4-9-5(2)6(7)8/h3,5H,1,4H2,2H3,(H,7,8) |
| Isomeric SMILES | CC(C(=O)O)SCC=C |
| PubChem CID | 12631134 |
| Molecular Weight | 146.21 |
Documentation
📋 Safety Data Sheet (SDS)
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →✅ Certificate of Analysis (COA)
Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →🔬 Specification Sheet
Full quality attributes and acceptance criteria for this grade.
View spec sheet →Advanced Data
Taxonomic Classification
Taxonomy Tree
- Kingdom Organic compounds
- Superclass Organosulfur compounds
- Class Allyl sulfur compounds
- Superclass Organosulfur compounds
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organosulfur compounds |
| Class | Allyl sulfur compounds |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Allyl sulfur compounds |
| Alternative Parents | Sulfenyl compounds Monocarboxylic acids and derivatives Dialkylthioethers Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Allyl sulfur compound - Dialkylthioether - Sulfenyl compound - Thioether - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as allyl sulfur compounds. These are compounds containing an allylsulfur group, with the general structure H2C(=CH2)CS. |
| External Descriptors | Not available |
3D Structure
Interactive Chemical Structure Model
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
| Molecular Weight | 146.210 g/mol |
|---|---|
| XLogP3 | 1.500 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Exact Mass | 146.04 Da |
| Monoisotopic Mass | 146.04 Da |
| Topological Polar Surface Area | 62.600 Ų |
| Heavy Atom Count | 9 |
| Formal Charge | 0 |
| Complexity | 112.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
Solution Calculators
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